CID 3012282

11-cyclopropyl-4-methyl-8-[2-[(2-oxo-3,4-dihydro-1h-quinazolin-5-yl)oxy]ethyl]-5h-dipyrido[[?],[?]][1,4]diazepin-6-one

Structural Information

Molecular Formula
C25H24N6O3
SMILES
CC1=C2C(=NC=C1)N(C3=C(C=C(C=N3)CCOC4=CC=CC5=C4CNC(=O)N5)C(=O)N2)C6CC6
InChI
InChI=1S/C25H24N6O3/c1-14-7-9-26-23-21(14)30-24(32)17-11-15(12-27-22(17)31(23)16-5-6-16)8-10-34-20-4-2-3-19-18(20)13-28-25(33)29-19/h2-4,7,9,11-12,16H,5-6,8,10,13H2,1H3,(H,30,32)(H2,28,29,33)
InChIKey
PDNVUANLMBUFDT-UHFFFAOYSA-N
Compound name
2-cyclopropyl-7-methyl-13-[2-[(2-oxo-3,4-dihydro-1H-quinazolin-5-yl)oxy]ethyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.19098 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.198256 228.6
[M+Na]+ 479.180198 237.6
[M-H]- 455.183704 230.1
[M+NH4]+ 474.224803 225.8
[M+K]+ 495.154138 229.9
[M+H-H2O]+ 439.188240 215.3
[M+HCOO]- 501.189181 233.0
[M+CH3COO]- 515.204831 231.4
[M+Na-2H]- 477.165646 228.5
[M]+ 456.19043142 224.3
[M]- 456.19152858 224.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.